[
  {
    "molid": "mol1110",
    "smiles": "Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1",
        "std_free_energy": -6.461923122406006,
        "relative_population": 0.9999915414414531
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c(/N=[NH+]/c2c(C)cc(O)cc2C)c(C)c1",
        "std_free_energy": 4.833232402801514,
        "relative_population": 0.5040994433663786
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)c(/[NH+]=N/c2c(C)cc(O)cc2C)c(C)c1",
        "std_free_energy": 4.851288795471191,
        "relative_population": 0.4950789100993023
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(C)c(/[NH+]=[NH+]/c2c(C)cc(O)cc2C)c(C)c1",
        "std_free_energy": 11.189878463745117,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(C)c(/N=N/c2c(C)cc([O-])cc2C)c(C)c1",
        "std_free_energy": -0.7873679399490356,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 9.10000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]